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Comparison of experiment and theory for rHK

Species with coordinate rHK
Species Name
KH Potassium hydride
The small prefix is the number of bonds with completed calculations.
Click on an entry for a histogram of the difference distribution.
rms differences (calculated - experiment) in Å
Methods with predefined basis sets
semi-empirical PM6 1 0.597
composite G2 1 0.080
G3B3 1 0.007
G4 1 0.011

rms differences (calculated - experiment) in Å
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ
hartree fock HF   1 0.118 1 0.110 1 0.118 2 0.080 1 0.078 1 0.078 1 0.064 1 0.064 1 0.070 1 0.065 1 0.144  
density functional LSDA 1 0.148 1 0.055 1 0.042 1 0.051 1 0.011 1 0.008 1 0.008 1 0.043 1 0.044 1 0.012      
SVWN   1 0.055     1 0.011   1 0.008         1 0.061  
BLYP   1 0.100 1 0.082 1 0.093 2 0.055 1 0.054 1 0.054 1 0.010 1 0.009 1 0.033      
B1B95         1 0.042                
B3LYP   1 0.085 1 0.071 1 0.080 1 0.043 1 0.040 1 0.040 1 0.002 1 0.001 1 0.021   1 0.094  
B3LYPultrafine         1 0.042                
B3PW91   1 0.091 1 0.078 1 0.083 1 0.042 1 0.040 1 0.040 1 0.001 1 0.002 1 0.021      
mPW1PW91   1 0.084 1 0.074   1 0.038 1 0.035 1 0.035 1 0.004 1 0.004 1 0.018      
M06-2X     1 0.033   1 0.033                
PBEPBE   1 0.096 1 0.080 1 0.089 1 0.050 1 0.047 1 0.047 1 0.001 1 0.000 1 0.027      
PBEPBEultrafine         1 0.049                
PBE1PBE         1 0.038                
HSEh1PBE         1 0.038   1 0.035            
TPSSh         1 0.041   1 0.038     1 0.021      
wB97X-D     1 0.085   1 0.046   1 0.044   1 0.013     1 0.100 1 0.044
B97D3   1 0.096     1 0.061       1 0.016        
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ
Moller Plesset perturbation MP2   1 0.140 1 0.125 1 0.135 2 0.074 1 0.054 1 0.054 2 0.020 1 0.001 1 0.040   1 0.134  
MP2=FULL   1 0.139 1 0.121 1 0.135 1 0.075 1 0.054 1 0.054 1 0.019 1 0.001 1 0.040      
MP3         1 0.084   1 0.054            
MP3=FULL         1 0.079   1 0.055            
MP4   1 0.161     1 0.090                
B2PLYP         1 0.050                
Configuration interaction CID   1 0.163 1 0.144 1 0.153 1 0.092     1 0.034          
CISD   1 0.176 1 0.154 1 0.167 1 0.100     1 0.034          
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ
Quadratic configuration interaction QCISD   1 0.176 1 0.154 1 0.167 1 0.104 1 0.074 1 0.074 1 0.049          
QCISD(T)         1 0.105                
Coupled Cluster CCD   1 0.163 1 0.144 1 0.153 1 0.094 1 0.064 1 0.064 1 0.039          
CCSD         1 0.105                
CCSD(T)         1 0.105                
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ

rms differences (calculated - experiment) in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 1 0.104   1 0.217   1 0.111 1 0.104
density functional B1B95 1 0.115          
B3LYP 1 0.114   1 0.202   1 0.078 1 0.067
Moller Plesset perturbation MP2 1 0.123   1 0.217   1 0.131 1 0.113
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.